Edunone
| Internal ID | 62a672d6-f46f-43d4-9d5d-6d3552ab696c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one |
| SMILES (Canonical) | CC1CCC=C(CCC2C(=C(C)C)CCC2(C(=O)C1)C)C |
| SMILES (Isomeric) | C[C@@H]1CC/C=C(/CC[C@@H]2C(=C(C)C)CC[C@]2(C(=O)C1)C)\C |
| InChI | InChI=1S/C20H32O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,16,18H,6,8-13H2,1-5H3/b15-7+/t16-,18-,20-/m1/s1 |
| InChI Key | AMAPASJFIMKPND-ILUKQUFFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta(11)annulen-4-one |
| (3aR,6R,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulen-4-one |
| RefChem:136317 |
| CHEMBL513539 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9619 | 96.19% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4310 | 43.10% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9010 | 90.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.7011 | 70.11% |
| P-glycoprotein substrate | - | 0.8471 | 84.71% |
| CYP3A4 substrate | + | 0.5902 | 59.02% |
| CYP2C9 substrate | - | 0.7886 | 78.86% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | - | 0.9069 | 90.69% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.7975 | 79.75% |
| CYP2D6 inhibition | - | 0.9600 | 96.00% |
| CYP1A2 inhibition | - | 0.7485 | 74.85% |
| CYP2C8 inhibition | + | 0.4621 | 46.21% |
| CYP inhibitory promiscuity | - | 0.8858 | 88.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4877 | 48.77% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.6332 | 63.32% |
| Skin irritation | + | 0.7706 | 77.06% |
| Skin corrosion | - | 0.9717 | 97.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9021 | 90.21% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6757 | 67.57% |
| skin sensitisation | + | 0.8973 | 89.73% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5596 | 55.96% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | - | 0.6205 | 62.05% |
| Androgen receptor binding | + | 0.6359 | 63.59% |
| Thyroid receptor binding | + | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.6418 | 64.18% |
| Aromatase binding | - | 0.5177 | 51.77% |
| PPAR gamma | + | 0.5595 | 55.95% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.32% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.83% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.96% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.81% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10062670 |
| LOTUS | LTS0248531 |
| wikiData | Q104914489 |